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KEYORGANICS-ZINC01403468

 MMsINC code: MMs02108096
Type: Neutral
Formula: C22H23NO3S
SMILES:   S(=O)(=O)(c1c(cc(nc1Oc1cccc(C)c1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H23NO3S/c1-14-9-11-19(12-10-14)27(24,25)21-16(3)13-17(4)23-22(21)26-20-8-6-7-15(2)18(20)5/h6-13H,1-5H3

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Potential Energy
Epot(MMFF94)=101.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -5.76743  SlogP: 5.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154684  Sterimol/B1: 2.37551  Sterimol/B2: 3.58868  Sterimol/B3: 5.30139
  Sterimol/B4: 8.11518  Sterimol/L: 15.868 
 
 Surface and Volume Properties
  Accessible surface: 635.013  Positive charged surface: 365.538  Negative charged surface: 269.476  Volume: 368.5
  Hydrophobic surface: 588.932  Hydrophilic surface: 46.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.